CID 417992

Einecs 228-139-4

Structural Information

Molecular Formula
C8H17NO3S3
SMILES
CCN(CC)C(=S)SCCCS(=O)(=O)O
InChI
InChI=1S/C8H17NO3S3/c1-3-9(4-2)8(13)14-6-5-7-15(10,11)12/h3-7H2,1-2H3,(H,10,11,12)
InChIKey
OAPOPGVMCHGQNQ-UHFFFAOYSA-N
Compound name
3-(diethylcarbamothioylsulfanyl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

271.03705 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.04433 159.3
[M+Na]+ 294.02627 163.7
[M-H]- 270.02977 157.6
[M+NH4]+ 289.07087 174.8
[M+K]+ 310.00021 158.2
[M+H-H2O]+ 254.03431 152.6
[M+HCOO]- 316.03525 162.9
[M+CH3COO]- 330.05090 196.0
[M+Na-2H]- 292.01172 157.8
[M]+ 271.03650 161.9
[M]- 271.03760 161.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe